Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.
Compound
| ID: | N5996 | |
|---|---|---|
| Name: | 1-nitropropane, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-nitropropane [ChxMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H19N2.C3H7NO2.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-2-3-4(5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-11H,2-6,9H2,1H3;2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.967 |
experimental value |
| 4.163271385567245 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.876492860361141 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |